4-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

• ChemBase编号: 427562
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(c2ccc(C(=O)O)cc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCC(C1)c1ccc(cc1)C(=O)O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C21H27N3O3/c1-14-19(15(2)23(3)22-14)10-11-20(25)24-12-4-5-18(13-24)16-6-8-17(9-7-16)21(26)27/h6-9,18H,4-5,10-13H2,1-3H3,(H,26,27)
• InChIKey: SEOMCWVHNUSYED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[3-(trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• IUPAC传统名: 4-{1-[3-(trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid
• 别名: 4-{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 4.130836
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0139587
• LogD (pH = 7.4): -0.65776473
• Log P: 2.1195424
• 摩尔折射率: 116.1916 cm^3
• 极化性: 39.55694 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.51
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5